5-(4-benzylpiperidin-1-yl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 549079
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C25H34N4O/c1-27-23-10-9-21(18-22(23)24(26-27)25(30)29-13-5-6-14-29)28-15-11-20(12-16-28)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3
• InChIKey: OZSOSSRRAXBLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61366034
• LogD (pH = 7.4): 2.2622313
• Log P: 3.7448797
• 摩尔折射率: 133.2988 cm^3
• 极化性: 46.224754 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4